/CRN_T ts619

Title:	/CRN_T ts619
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/335225
Program:	Orca 5.0.3 - RELEASE
Author:	Petrus, Enric
Formula:	C6H12O4
Calculation type:	Single point
Method:	dlpno-ccsd(t)

JOB |

Atomic coordinates [Å]

22
/CRN_T ts619
O	-2.917218	1.367884	-1.742431
O	-2.221935	1.516424	-0.666658
C	-1.815637	0.472144	-0.070426
C	-1.010835	0.729565	1.078790
H	-1.100297	1.743496	1.479923
H	0.329845	1.077145	0.499859
H	-0.932912	-0.088083	1.799099
C	-2.136290	-0.830808	-0.637831
H	-1.632100	-1.634884	-0.083092
H	-1.851052	-0.810229	-1.701972
H	-3.231926	-0.942856	-0.655131
O	0.189004	-2.136980	0.991446
O	0.557368	-0.916203	0.542129
C	1.623848	-0.574693	0.081977
C	1.104235	1.870873	-0.011225
H	1.290620	1.699750	-1.072466
H	2.042075	1.979837	0.537498
H	0.461908	2.756490	0.121715
C	2.653701	-1.598629	-0.092167
H	2.307421	-2.270311	-0.894854
H	2.646247	-2.211090	0.826177
H	3.643929	-1.198840	-0.330362

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
O1	O2	1.289485
O2	C3	1.269287
C3	C4	1.426419
C3	C8	1.456863
C4	H7	1.092458
C4	H5	1.094060
H6	C15	1.221020
C8	H9	1.099310
C8	H10	1.101899
C8	H11	1.101486
O12	O13	1.351989
O13	C14	1.210681
C14	C19	1.462658
C15	H18	1.102077
C15	H16	1.090988
C15	H17	1.092023
C19	H21	1.103866
C19	H22	1.094130
C19	H20	1.102440

Solvation input


Parameters:
Epsilon	80.4

Total SCF energy

	Value	Units
Total Energy	-1405785.6446058776	Eh
Nuclear Repulsion
Electronic Energy
One Electron Energy
Two Electron Energy
Potential Energy
Kinetic Energy
Virial Ratio

Final results


Total Energy	-1.40578564460588E6	Eh
Nuclear Repulsion	NaN

Report data

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